Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26116
- Core Entity Id
- 32218
- Source Entity Count
- 1
- Preferred Name
- Methyl-6-o-galloyl-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 5319658
- Smiles Canonical
- COC1C(C(C(C(O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O
- Molecular Formula
- C14H18O10
- Molecular Weight
- 346.2880
- Inchikey
- FNCIIGZVDLRIDE-RRZLQCMWSA-N
- Inchi
- InChI=1S/C14H18O10/c1-22-14-12(20)11(19)10(18)8(24-14)4-23-13(21)5-2-6(15)9(17)7(16)3-5/h2-3,8,10-12,14-20H,4H2,1H3/t8-,10-,11+,12-,14-/m1/s1
- Isomeric Smiles
- CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O
- Cas Id
- Ob Score
- 44.8480
- Mol Logp
- -1.5858
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl-6-o-galloyl-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl-6-o-galloyl-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
CHEBI:174663
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174663
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17274609
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17274609
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 6-O-galloyl-beta-d-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 6-O-galloyl-beta-d-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEBI:174663SCHEMBL17274609[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoatemethyl 6-O-galloyl-beta-d-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035047
Tcmid
1444831624
Tcmsp
MOL005864
Sym Map
SMIT07561SMIT16625
Pub Chem
5319658
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H18O10/c1-22-14-12(20)11(19)10(18)8(24-14)4-23-13(21)5-2-6(15)9(17)7(16)3-5/h2-3,8,10-12,14-20H,4H2,1H3/t8-,10-,11+,12-,14-/m1/s1
Mol Wt
346.288
Mol Log P
-1.5858
In Ch Ikey
FNCIIGZVDLRIDE-RRZLQCMWSA-N
Ob Score
44.848
Num Hdonors
6
Drug Likeness
0.276
Num Hacceptors
10
Isomeric Smiles
CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O
Canonical Smiles
COC1C(C(C(C(O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O
Herb Alias Names
methyl 6-O-galloyl-beta-d-glucopyranosideSCHEMBL17274609CHEBI:174663[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Molecular Formula
C14H18O10
Num Rotatable Bonds
4